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	hartrees
Energy at 0K	-264.317235
Energy at 298.15K	-264.323116
Nuclear repulsion energy	208.458774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3197	3070	0.00
2	A_g	1633	1568	0.00
3	A_g	1264	1214	0.00
4	A_g	1047	1005	0.00
5	A_g	608	584	0.00
6	A_u	993	953	0.00
7	A_u	351	337	0.00
8	B_1g	946	909	0.00
9	B_1u	3176	3050	10.58
10	B_1u	1531	1470	1.31
11	B_1u	1172	1126	4.60
12	B_1u	1033	992	36.66
13	B_2g	985	946	0.00
14	B_2g	775	744	0.00
15	B_2u	3191	3064	79.10
16	B_2u	1457	1399	30.83
17	B_2u	1244	1195	2.03
18	B_2u	1099	1056	11.91
19	B_3g	3176	3049	0.00
20	B_3g	1595	1531	0.00
21	B_3g	1388	1333	0.00
22	B_3g	722	693	0.00
23	B_3u	805	773	18.51
24	B_3u	435	418	21.45

Atom	y (Å)	z (Å)
N1	0.000	1.410
N2	0.000	-1.410
C3	1.133	0.698
C4	-1.133	0.698
C5	-1.133	-0.698
C6	1.133	-0.698
H7	2.067	1.257
H8	-2.067	1.257
H9	-2.067	-1.257
H10	2.067	-1.257

	N1	N2	C3	C4	C5	C6	H7	H8	H9	H10
N1		2.8190	1.3378	1.3378	2.3932	2.3932	2.0729	2.0729	3.3740	3.3740
N2	2.8190		2.3932	2.3932	1.3378	1.3378	3.3740	3.3740	2.0729	2.0729
C3	1.3378	2.3932		2.2663	2.6622	1.3969	1.0884	3.2488	3.7506	2.1671
C4	1.3378	2.3932	2.2663		1.3969	2.6622	3.2488	1.0884	2.1671	3.7506
C5	2.3932	1.3378	2.6622	1.3969		2.2663	3.7506	2.1671	1.0884	3.2488
C6	2.3932	1.3378	1.3969	2.6622	2.2663		2.1671	3.7506	3.2488	1.0884
H7	2.0729	3.3740	1.0884	3.2488	3.7506	2.1671		4.1346	4.8389	2.5140
H8	2.0729	3.3740	3.2488	1.0884	2.1671	3.7506	4.1346		2.5140	4.8389
H9	3.3740	2.0729	3.7506	2.1671	1.0884	3.2488	4.8389	2.5140		4.1346
H10	3.3740	2.0729	2.1671	3.7506	3.2488	1.0884	2.5140	4.8389	4.1346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	122.109	N1	C3	H7	117.012
N1	C4	C5	122.109	N1	C4	H8	117.012
N2	C5	C4	122.109	N2	C5	H9	117.012
N2	C6	C3	122.109	N2	C6	H10	117.012
C3	N1	C4	115.782	C3	C6	H10	120.879
C4	C5	H9	120.879	C5	N2	C6	115.782
C5	C4	H8	120.879	C6	C3	H7	120.879

All results from a given calculation for C₄H₄N₂ (Pyrazine)

using model chemistry: B3LYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	CHELPG	ESP
1	N	-0.376	0.179	-0.424
2	N	-0.376	0.179	-0.424
3	C	0.035	0.179	0.168
4	C	0.035	0.179	0.168
5	C	0.035	-0.421	0.168
6	C	0.035	-0.421	0.168
7	H	0.153	0.032	0.044
8	H	0.153	0.032	0.044
9	H	0.153	0.031	0.044
10	H	0.153	0.031	0.044

<r²>	115.055
(<r²>)^1/2	10.726

All results from a given calculation for C4H4N2 (Pyrazine)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂ (Pyrazine)